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Updated tests

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This commit is contained in:
Anthony Scemama 2016-02-04 12:43:24 +01:00
parent 6e6a8ac82a
commit ceb4ef8d08
1 changed files with 8 additions and 7 deletions
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15
tests/bats/qp.bats
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@ -100,11 +100,11 @@ function run_FCI() {
} }
@test "SCF H2O cc-pVDZ" { @test "SCF H2O cc-pVDZ" {
run_HF h2o.ezfio -76.0270218692377 run_HF h2o.ezfio -76.0230273511649
} }
@test "FCI H2O cc-pVDZ" { @test "FCI H2O cc-pVDZ" {
run_FCI h2o.ezfio 10000 -76.2382562245107 -76.2433933430971 run_FCI h2o.ezfio 10000 -76.2315960087713 -76.237428352199
} }
@test "CAS_SD H2O cc-pVDZ" { @test "CAS_SD H2O cc-pVDZ" {
@ -113,10 +113,10 @@ function run_FCI() {
ezfio set_file $INPUT ezfio set_file $INPUT
ezfio set perturbation do_pt2_end False ezfio set perturbation do_pt2_end False
ezfio set determinants n_det_max 1000 ezfio set determinants n_det_max 1000
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-25]" qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-23]"
qp_run cas_sd_selected $INPUT qp_run cas_sd_selected $INPUT
energy="$(ezfio get cas_sd energy)" energy="$(ezfio get cas_sd energy)"
eq $energy -76.2219816183745 1.E-6 eq $energy -76.2085511296300 1.E-6
} }
@test "MRCC H2O cc-pVDZ" { @test "MRCC H2O cc-pVDZ" {
@ -128,7 +128,8 @@ function run_FCI() {
ezfio set determinants read_wf True ezfio set determinants read_wf True
qp_run mrcc_cassd $INPUT qp_run mrcc_cassd $INPUT
energy="$(ezfio get mrcc_cassd energy)" energy="$(ezfio get mrcc_cassd energy)"
eq $energy -76.2313853324571 1.E-3 eq $energy -76.2165731870755 1.E-3
} }
@ -138,11 +139,11 @@ function run_FCI() {
} }
@test "SCF H2O VDZ pseudo" { @test "SCF H2O VDZ pseudo" {
run_HF h2o_pseudo.ezfio -16.9483703904632 run_HF h2o_pseudo.ezfio -16.9457263818675
} }
@test "FCI H2O VDZ pseudo" { @test "FCI H2O VDZ pseudo" {
run_FCI h2o_pseudo.ezfio 2000 -17.1550015533975 -17.1645044211228 run_FCI h2o_pseudo.ezfio 2000 -17.1476897854369 -17.1598005211929
} }
#=== Convert #=== Convert